MMsINC Database Search


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MMsINC code: MMs01028118

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₂

SMILES:

Clc1cc(ccc1)CNC(=O)CN1N=C(n2c(ccc2)C1=O)CC

InChI:

InChI=1/C17H17ClN4O2/c1-2-15-20-22(17(24)14-7-4-8-21(14)15)11-16(23)19-10-12-5-3-6-13(18)9-12/h3-9H,2,10-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5702 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -3.5419	SlogP: 2.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0318901	Sterimol/B1: 2.42265	Sterimol/B2: 3.1982	Sterimol/B3: 3.26164
Sterimol/B4: 8.42328	Sterimol/L: 17.5546

Surface and Volume Properties
Accessible surface: 611.984	Positive charged surface: 333.871	Negative charged surface: 278.114	Volume: 314.375
Hydrophobic surface: 464.922	Hydrophilic surface: 147.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.